methyl-[8-methyl-5-oxo-6-(4-thiophen-2-ylphenyl)nonan-3-yl]cyanamide

C22H28N2OS — CID 163909838

IUPACmethyl-[8-methyl-5-oxo-6-(4-thiophen-2-ylphenyl)nonan-3-yl]cyanamide
SMILESCCC(CC(=O)C(CC(C)C)c1ccc(-c2cccs2)cc1)N(C)C#N
InChIInChI=1S/C22H28N2OS/c1-5-19(24(4)15-23)14-21(25)20(13-16(2)3)17-8-10-18(11-9-17)22-7-6-12-26-22/h6-12,16,19-20H,5,13-14H2,1-4H3
InChIKeyQRDAMCVSSGYZRI-UHFFFAOYSA-N
MW368.55 g/mol
LogP5.70
Rot. Bonds9

About methyl-[8-methyl-5-oxo-6-(4-thiophen-2-ylphenyl)nonan-3-yl]cyanamide

methyl-[8-methyl-5-oxo-6-(4-thiophen-2-ylphenyl)nonan-3-yl]cyanamide (PubChem CID 163909838) has the molecular formula C22H28N2OS and a molecular weight of 368.55 g/mol. Its IUPAC name is methyl-[8-methyl-5-oxo-6-(4-thiophen-2-ylphenyl)nonan-3-yl]cyanamide.

Molecular Properties

Compound Namemethyl-[8-methyl-5-oxo-6-(4-thiophen-2-ylphenyl)nonan-3-yl]cyanamide
PubChem CID163909838
Molecular FormulaC22H28N2OS
Molecular Weight368.55 g/mol
Exact Mass368.19
IUPAC Namemethyl-[8-methyl-5-oxo-6-(4-thiophen-2-ylphenyl)nonan-3-yl]cyanamide
SMILESCCC(CC(=O)C(CC(C)C)c1ccc(-c2cccs2)cc1)N(C)C#N
InChIInChI=1S/C22H28N2OS/c1-5-19(24(4)15-23)14-21(25)20(13-16(2)3)17-8-10-18(11-9-17)22-7-6-12-26-22/h6-12,16,19-20H,5,13-14H2,1-4H3
InChIKeyQRDAMCVSSGYZRI-UHFFFAOYSA-N
XLogP5.70
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.55
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl-[8-methyl-5-oxo-6-(4-thiophen-2-ylphenyl)nonan-3-yl]cyanamide?
The IUPAC name of methyl-[8-methyl-5-oxo-6-(4-thiophen-2-ylphenyl)nonan-3-yl]cyanamide (CID 163909838) is methyl-[8-methyl-5-oxo-6-(4-thiophen-2-ylphenyl)nonan-3-yl]cyanamide.
What is the SMILES notation for methyl-[8-methyl-5-oxo-6-(4-thiophen-2-ylphenyl)nonan-3-yl]cyanamide?
The canonical SMILES for methyl-[8-methyl-5-oxo-6-(4-thiophen-2-ylphenyl)nonan-3-yl]cyanamide is CCC(CC(=O)C(CC(C)C)c1ccc(-c2cccs2)cc1)N(C)C#N.
What is the InChIKey of methyl-[8-methyl-5-oxo-6-(4-thiophen-2-ylphenyl)nonan-3-yl]cyanamide?
The InChIKey is QRDAMCVSSGYZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2OS/c1-5-19(24(4)15-23)14-21(25)20(13-16(2)3)17-8-10-18(11-9-17)22-7-6-12-26-22/h6-12,16,19-20H,5,13-14H2,1-4H3.
What are the key properties of methyl-[8-methyl-5-oxo-6-(4-thiophen-2-ylphenyl)nonan-3-yl]cyanamide?
methyl-[8-methyl-5-oxo-6-(4-thiophen-2-ylphenyl)nonan-3-yl]cyanamide has a molecular weight of 368.55 g/mol, XLogP of 5.70, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[8-methyl-5-oxo-6-(4-thiophen-2-ylphenyl)nonan-3-yl]cyanamide is sourced from PubChem (CID 163909838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).